(2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid

C23H31NO6 — CID 42235156

IUPAC(2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12
InChIInChI=1S/C23H31NO6/c1-6-8-9-16-12-19(25)30-21-14(4)18(11-10-17(16)21)29-15(5)22(26)24-20(23(27)28)13(3)7-2/h10-13,15,20H,6-9H2,1-5H3,(H,24,26)(H,27,28)/t13-,15-,20+/m1/s1
InChIKeyDJTNPIMWQHAAEA-RCDCFZSISA-N
MW417.50 g/mol
LogP3.83
Rot. Bonds10

About (2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid

(2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 42235156) has the molecular formula C23H31NO6 and a molecular weight of 417.50 g/mol. Its IUPAC name is (2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
PubChem CID42235156
Molecular FormulaC23H31NO6
Molecular Weight417.50 g/mol
Exact Mass417.22
IUPAC Name(2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
SMILESCCCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12
InChIInChI=1S/C23H31NO6/c1-6-8-9-16-12-19(25)30-21-14(4)18(11-10-17(16)21)29-15(5)22(26)24-20(23(27)28)13(3)7-2/h10-13,15,20H,6-9H2,1-5H3,(H,24,26)(H,27,28)/t13-,15-,20+/m1/s1
InChIKeyDJTNPIMWQHAAEA-RCDCFZSISA-N
XLogP3.83
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid
CID 6351192
(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-4-ylmethyl)propanamide
CID 7618429
3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 3691454
(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-N-(pyridin-2-ylmethyl)propanamide
CID 7621963
(2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid
CID 44667762
methyl (2S)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 7345361
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3723610
(2S,3R)-2-[[(2S)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 6353597
(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3652151
3-methyl-2-[2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanoylamino]butanoic acid
CID 71949437
4-butyl-8-methyl-7-phenylmethoxychromen-2-one
CID 2902407
(4-butyl-8-methyl-2-oxochromen-7-yl) 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 3725541

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid (CID 42235156) is (2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid is CCCCc1cc(=O)oc2c(C)c(O[C@H](C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12.
What is the InChIKey of (2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid?
The InChIKey is DJTNPIMWQHAAEA-RCDCFZSISA-N. The full InChI is InChI=1S/C23H31NO6/c1-6-8-9-16-12-19(25)30-21-14(4)18(11-10-17(16)21)29-15(5)22(26)24-20(23(27)28)13(3)7-2/h10-13,15,20H,6-9H2,1-5H3,(H,24,26)(H,27,28)/t13-,15-,20+/m1/s1.
What are the key properties of (2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid?
(2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid has a molecular weight of 417.50 g/mol, XLogP of 3.83, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[(2R)-2-(4-butyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 42235156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).